diff --git a/src/test.f90 b/src/test.f90 index 2085c48..e8ec3f1 100644 --- a/src/test.f90 +++ b/src/test.f90 @@ -13,18 +13,14 @@ subroutine test_write() integer(8) :: trex_file - integer :: rc + integer :: rc = 1 integer(8) :: num double precision :: charge(12) double precision :: coord(36) - rc = 0 - num = 12 - charge = (/6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /) - coord = (/ 0.00000000 , 1.39250319 , 0.00000000 , & -1.20594314 , 0.69625160 , 0.00000000 , & -1.20594314 , -0.69625160 , 0.00000000 , & @@ -59,8 +55,8 @@ subroutine test_write() ! hdf5 backend -> open with 'a' ! ---------------------------------- ! -! trex_file = trexio_open('test_text_fort' // c_null_char, 'w', TREXIO_TEXT); -! trex_file = trexio_open('test_hdf5_fort.h5' // c_null_char, 'a', TREXIO_HDF5) +!! trex_file = trexio_open('test_text_fort', 'w', TREXIO_TEXT); +!! trex_file = trexio_open('test_hdf5_fort.h5', 'a', TREXIO_HDF5) ! coord(1) = 666.666 @@ -80,15 +76,14 @@ subroutine test_read() integer(8) :: trex_file - integer :: rc + integer :: rc = 1 integer(8) :: num, num_read double precision :: charge(12) + double precision :: coord(36) num = 12 - rc = 0 - ! trex_file = trexio_open('test_text_fort', 'r', TREXIO_TEXT) trex_file = trexio_open('test_hdf5_fort.h5', 'r', TREXIO_HDF5) @@ -100,6 +95,10 @@ subroutine test_read() if (rc == 0 .and. (abs (charge(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE' + rc = trexio_read_nucleus_coord(trex_file, coord) + + if (rc == 0 .and. (abs (coord(2) - 1.39250319) < 1.0D-8) ) write(*,*) 'SUCCESS READ COORD' + rc = trexio_close(trex_file) if (rc == 0) write(*,*) 'SUCCESS CLOSE'